2-({6-[3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 826503
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: N1(C(CN(c2cc(ncn2)NCCO)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)c1ncnc(c1)NCCO
• InChI: InChI=1S/C18H32N6O2/c1-22-6-2-15(3-7-22)24-9-8-23(13-16(24)4-10-25)18-12-17(19-5-11-26)20-14-21-18/h12,14-16,25-26H,2-11,13H2,1H3,(H,19,20,21)
• InChIKey: LHBVTLBFHHHDRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({6-[3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-[4-{6-[(2-hydroxyethyl)amino]-4-pyrimidinyl}-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.420949
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -5.856907
• LogD (pH = 7.4): -2.4290671
• Log P: -0.567079
• 摩尔折射率: 106.5931 cm^3
• 极化性: 39.43893 Å^3
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.78
• LOG S: -1.52
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 7